GENERAL INFO

Title: mepronil_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248878
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -864.760102923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 6.7101 -0.7992 6.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2978 -118.9627 -120.0013 -3.5391 0.3047 2.3115

JOB |

Energies

Energy Value Units
SCF Done: -864.760102923 Eh
Zero-point correction 0.323304 Eh
Thermal correction to Energy 0.342243 Eh
Thermal correction to Enthalpy 0.343187 Eh
Thermal correction to Gibbs Free Energy 0.273901 Eh
Sum of electronic and zero-point Energies -864.436799 Eh
Sum of electronic and thermal Energies -864.417860 Eh
Sum of electronic and thermal Enthalpies -864.416916 Eh
Sum of electronic and thermal Free Energies -864.486202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 6.7101 -0.7992 6.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2978 -118.9627 -120.0013 -3.5391 0.3047 2.3115

JOB |

Energies

Energy Value Units
SCF Done: -864.760102923 Eh

Energy Value Units
HF -864.7601029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 6.7101 -0.7992 6.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2978 -118.9627 -120.0013 -3.5391 0.3047 2.3115

JOB |

Energies

Energy Value Units
SCF Done: -864.760102923 Eh

Energy Value Units
HF -864.7601029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 6.7101 -0.7992 6.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2978 -118.9627 -120.0013 -3.5391 0.3047 2.3115

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -864.818913573 Eh

Energy Value Units
HF -864.8189136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 6.5407 -0.7684 6.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9421 -118.9015 -119.6802 -3.8525 0.3027 2.2621

Report data Creative Commons License
This HTML file Creative Commons License